2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone

C22H33ClN2O2 — CID 141050449

IUPAC2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(OCCCCCNCC2CC2)CC1
InChIInChI=1S/C22H33ClN2O2/c23-20-8-6-18(7-9-20)16-22(26)25-13-10-21(11-14-25)27-15-3-1-2-12-24-17-19-4-5-19/h6-9,19,21,24H,1-5,10-17H2
InChIKeyYVPMJQKVWUIQDC-UHFFFAOYSA-N
MW392.97 g/mol
LogP4.06
Rot. Bonds11

About 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone (PubChem CID 141050449) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone
PubChem CID141050449
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(OCCCCCNCC2CC2)CC1
InChIInChI=1S/C22H33ClN2O2/c23-20-8-6-18(7-9-20)16-22(26)25-13-10-21(11-14-25)27-15-3-1-2-12-24-17-19-4-5-19/h6-9,19,21,24H,1-5,10-17H2
InChIKeyYVPMJQKVWUIQDC-UHFFFAOYSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone (CID 141050449) is 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCC(OCCCCCNCC2CC2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone?
The InChIKey is YVPMJQKVWUIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O2/c23-20-8-6-18(7-9-20)16-22(26)25-13-10-21(11-14-25)27-15-3-1-2-12-24-17-19-4-5-19/h6-9,19,21,24H,1-5,10-17H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone has a molecular weight of 392.97 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 141050449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).